prop-2-enyl (5S,6R)-6-[(3-ethoxy-3-oxopropanoyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C16H22N2O8S — CID 54529713

About prop-2-enyl (5S,6R)-6-[(3-ethoxy-3-oxopropanoyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

prop-2-enyl (5S,6R)-6-[(3-ethoxy-3-oxopropanoyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54529713) has the molecular formula C16H22N2O8S and a molecular weight of 402.43 g/mol. Its IUPAC name is prop-2-enyl (5S,6R)-6-[(3-ethoxy-3-oxopropanoyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5S,6R)-6-[(3-ethoxy-3-oxopropanoyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 54529713
• Molecular Formula: C16H22N2O8S
• Molecular Weight: 402.43 g/mol
• Exact Mass: 402.11
• IUPAC Name: prop-2-enyl (5S,6R)-6-[(3-ethoxy-3-oxopropanoyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: C=CCOC(=O)C1N2C(=O)[C@@H](NC(=O)CC(=O)OCC)[C@@H]2S(=O)(=O)C1(C)C
• InChI: InChI=1S/C16H22N2O8S/c1-5-7-26-15(22)12-16(3,4)27(23,24)14-11(13(21)18(12)14)17-9(19)8-10(20)25-6-2/h5,11-12,14H,1,6-8H2,2-4H3,(H,17,19)/t11-,12?,14+/m1/s1
• InChIKey: YVQGARSJPVANRZ-SOGVLRHJSA-N
• XLogP: -1.10
• TPSA: 136.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.43
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5S,6R)-6-[(3-ethoxy-3-oxopropanoyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of prop-2-enyl (5S,6R)-6-[(3-ethoxy-3-oxopropanoyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54529713) is prop-2-enyl (5S,6R)-6-[(3-ethoxy-3-oxopropanoyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for prop-2-enyl (5S,6R)-6-[(3-ethoxy-3-oxopropanoyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for prop-2-enyl (5S,6R)-6-[(3-ethoxy-3-oxopropanoyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=CCOC(=O)C1N2C(=O)[C@@H](NC(=O)CC(=O)OCC)[C@@H]2S(=O)(=O)C1(C)C.

What is the InChIKey of prop-2-enyl (5S,6R)-6-[(3-ethoxy-3-oxopropanoyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is YVQGARSJPVANRZ-SOGVLRHJSA-N. The full InChI is InChI=1S/C16H22N2O8S/c1-5-7-26-15(22)12-16(3,4)27(23,24)14-11(13(21)18(12)14)17-9(19)8-10(20)25-6-2/h5,11-12,14H,1,6-8H2,2-4H3,(H,17,19)/t11-,12?,14+/m1/s1.

What are the key properties of prop-2-enyl (5S,6R)-6-[(3-ethoxy-3-oxopropanoyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

prop-2-enyl (5S,6R)-6-[(3-ethoxy-3-oxopropanoyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 402.43 g/mol, XLogP of -1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S,6R)-6-[(3-ethoxy-3-oxopropanoyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54529713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).